3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C24H25F3N4O3S — CID 121397231

IUPAC3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OCC3CCOCC3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C24H25F3N4O3S/c1-14-10-28-22(35-14)18-7-17(8-20(9-18)34-13-16-3-5-33-6-4-16)21(32)31-15(2)19-11-29-23(30-12-19)24(25,26)27/h7-12,15-16H,3-6,13H2,1-2H3,(H,31,32)/t15-/m1/s1
InChIKeyMBJQALPRFLKOPN-OAHLLOKOSA-N
MW506.55 g/mol
LogP5.22
Rot. Bonds7

About 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 121397231) has the molecular formula C24H25F3N4O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID121397231
Molecular FormulaC24H25F3N4O3S
Molecular Weight506.55 g/mol
Exact Mass506.16
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OCC3CCOCC3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C24H25F3N4O3S/c1-14-10-28-22(35-14)18-7-17(8-20(9-18)34-13-16-3-5-33-6-4-16)21(32)31-15(2)19-11-29-23(30-12-19)24(25,26)27/h7-12,15-16H,3-6,13H2,1-2H3,(H,31,32)/t15-/m1/s1
InChIKeyMBJQALPRFLKOPN-OAHLLOKOSA-N
XLogP5.22
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 121397231) is 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(OCC3CCOCC3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is MBJQALPRFLKOPN-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25F3N4O3S/c1-14-10-28-22(35-14)18-7-17(8-20(9-18)34-13-16-3-5-33-6-4-16)21(32)31-15(2)19-11-29-23(30-12-19)24(25,26)27/h7-12,15-16H,3-6,13H2,1-2H3,(H,31,32)/t15-/m1/s1.
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 506.55 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 121397231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).